| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN([C@H](c1ccc(cc1)C)C(=O)NC(C)(C)CC(C)(C)C)C(=O)CCC2CCCCC2 |
| Molar mass | 456.37158 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.46026 |
| Number of basis functions | 591 |
| Zero Point Vibrational Energy | 0.783945 |
| InChI | InChI=1/C29H48N2O2/c1-8-20-31(25(32)19-16-23-12-10-9-11-13-23)26(24-17-14-22(2)15-18-24)27(33)30-29(6,7)21-28(3,4)5/h14-15,17-18,23,26H,8-13,16,19-21H2,1-7H3,(H,30,33)/t26-/m1/s1/f/h30H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1384.023588 |
| Input SMILES | CCCN([C@H](c1ccc(cc1)C)C(=O)NC(CC(C)(C)C)(C)C)C(=O)CCC1CCCCC1 |
| Number of orbitals | 591 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H48N2O2/c1-8-20-31(25(32)19-16-23-12-10-9-11-13-23)26(24-17-14-22(2)15-18-24)27(33)30-29(6,7)21-28(3,4)5/h14-15,17-18,23,26H,8-13,16,19-21H2,1-7H3,(H,30,33)/t26-/m1/s1 |
| Total Energy | -1383.98878 |
| Entropy | 3.589032D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1383.987836 |
| Standard InChI Key | InChIKey=DFBKNJUGBFYUNS-AREMUKBSSA-N |
| Final Isomeric SMILES | CCCN([C@H]([C]1[CH][CH][C](C)[CH][CH]1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)CCC2CCCCC2 |
| SMILES | CCCN([C@H]([C]1[CH][CH][C]([CH][CH]1)C)[C]([NH]C(CC(C)(C)C)(C)C)=O)C(=O)CCC1CCCCC1 |
| Gibbs energy | -1384.094843 |
| Thermal correction to Energy | 0.818753 |
| Thermal correction to Enthalpy | 0.819698 |
| Thermal correction to Gibbs energy | 0.71269 |
